GENERAL INFO

Title: 000154739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.32739537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8694 2.5479 -0.8030 6.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9862 -161.4214 -171.0025 -1.5431 4.0090 3.8293

JOB |

Energies

Energy Value Units
SCF Done: -1377.32737485 Eh
Zero-point correction 0.399657 Eh
Thermal correction to Energy 0.428777 Eh
Thermal correction to Enthalpy 0.429722 Eh
Thermal correction to Gibbs Free Energy 0.340286 Eh
Sum of electronic and zero-point Energies -1376.927718 Eh
Sum of electronic and thermal Energies -1376.898597 Eh
Sum of electronic and thermal Enthalpies -1376.897653 Eh
Sum of electronic and thermal Free Energies -1376.987089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8740 1.5645 2.1539 6.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6448 -161.3507 -171.2508 -1.2137 4.4393 3.4735

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